2-Hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid
| Internal ID | e3fd152f-47bb-4887-8614-1d4a7143d10e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)O)C(=O)O)C(C23CC4=CC(=C5C(=C4C2C=CC(C3O)O)C(=O)C6=C(C5=O)C(=CC=C6)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)C(=O)O)C(C23CC4=CC(=C5C(=C4C2C=CC(C3O)O)C(=O)C6=C(C5=O)C(=CC=C6)O)O)O |
| InChI | InChI=1S/C30H24O10/c1-11-7-14(22(29(39)40)18(33)8-11)27(37)30-10-12-9-19(34)23-24(20(12)15(30)5-6-17(32)28(30)38)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37-38H,10H2,1H3,(H,39,40) |
| InChI Key | XQLAAGXBBHMPDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H24O10 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2ad4baf0-85b8-11ee-8de0-e9b7627d0a8b.jpg "2D Structure of 2-Hydroxy-6-[hydroxy-(4,6,9,10-tetrahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl)methyl]-4-methylbenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9430 | 94.30% |
| Caco-2 | - | 0.8886 | 88.86% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7265 | 72.65% |
| OATP2B1 inhibitior | + | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | + | 0.8900 | 89.00% |
| P-glycoprotein inhibitior | - | 0.5455 | 54.55% |
| P-glycoprotein substrate | + | 0.5427 | 54.27% |
| CYP3A4 substrate | + | 0.6678 | 66.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.8395 | 83.95% |
| CYP2C9 inhibition | - | 0.7459 | 74.59% |
| CYP2C19 inhibition | - | 0.8637 | 86.37% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.6824 | 68.24% |
| CYP2C8 inhibition | + | 0.4506 | 45.06% |
| CYP inhibitory promiscuity | - | 0.8790 | 87.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9175 | 91.75% |
| Carcinogenicity (trinary) | Non-required | 0.4750 | 47.50% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.8897 | 88.97% |
| Skin irritation | + | 0.4926 | 49.26% |
| Skin corrosion | - | 0.8027 | 80.27% |
| Ames mutagenesis | + | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7556 | 75.56% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6878 | 68.78% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7713 | 77.13% |
| Acute Oral Toxicity (c) | III | 0.4723 | 47.23% |
| Estrogen receptor binding | + | 0.7325 | 73.25% |
| Androgen receptor binding | + | 0.6980 | 69.80% |
| Thyroid receptor binding | - | 0.5206 | 52.06% |
| Glucocorticoid receptor binding | + | 0.7043 | 70.43% |
| Aromatase binding | - | 0.6387 | 63.87% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.20% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.85% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.63% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.88% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.19% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.69% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.91% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.35% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.51% | 94.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.78% | 90.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.71% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.59% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.36% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.22% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.20% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.06% | 91.71% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.74% | 91.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.49% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163008007 |
| LOTUS | LTS0255879 |
| wikiData | Q104201250 |